General Information of the Compound
| Compound ID |
CP0847456
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| Compound Name |
(S)-(5-(benzo[d][1,3]dioxol-5-yl)-2-methylthiazol-4-yl)(2-(3,4-dimethoxybenzyl)pyrrolidin-1-yl)methanone
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| Structure |
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| Formula |
C25H26N2O5S
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| Molecular Weight |
466.559
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| Canonical SMILES |
COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)OCO3)cc1OC
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| InChI |
InChI=1S/C25H26N2O5S/c1-15-26-23(24(33-15)17-7-9-20-22(13-17)32-14-31-20)25(28)27-10-4-5-18(27)11-16-6-8-19(29-2)21(12-16)30-3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3/t18-/m0/s1
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| InChIKey |
YGELRKYVOFQALB-SFHVURJKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1